GBJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C20	C2	sing	1.53Å	1.49Å
C1	C2	sing	1.53Å	1.50Å
C2	C3	sing	1.51Å	1.49Å
C2	O4	sing	1.43Å	1.37Å
C3	C4	doub	1.33Å	1.50Å
O4	C6	sing	1.36Å	1.40Å
C6	C7	sing	1.38Å	1.45Å	Aromatic
C6	C5	doub	1.40Å	1.41Å	Aromatic
C4	C5	sing	1.48Å	1.53Å
C7	C8	doub	1.38Å	1.41Å	Aromatic
C5	C10	sing	1.40Å	1.46Å	Aromatic
C8	C9	sing	1.39Å	1.44Å	Aromatic
C10	C9	doub	1.38Å	1.41Å	Aromatic
C10	O1	sing	1.36Å	1.41Å
C9	C13	sing	1.51Å	1.52Å
O1	C11	sing	1.43Å	1.37Å
C11	C12	sing	1.53Å	1.49Å
C13	C12	sing	1.53Å	1.49Å
C12	C14	sing	1.51Å	1.51Å
C14	C15	sing	1.38Å	1.39Å	Aromatic
C14	C19	doub	1.39Å	1.39Å	Aromatic
O2	C19	sing	1.36Å	1.38Å
C15	C16	doub	1.38Å	1.39Å	Aromatic
C19	C18	sing	1.39Å	1.39Å	Aromatic
C16	C17	sing	1.39Å	1.39Å	Aromatic
C18	C17	doub	1.39Å	1.39Å	Aromatic
C17	O3	sing	1.36Å	1.38Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.08Å	1.08Å
C4	H6	sing	1.08Å	1.08Å
C7	H8	sing	1.08Å	1.08Å
C8	H9	sing	1.08Å	1.08Å
C11	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
C13	H14	sing	1.09Å	1.10Å
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C18	H17	sing	1.08Å	1.08Å
O2	H18	sing	0.97Å	0.95Å
O3	H19	sing	0.97Å	0.95Å
C20	H20	sing	1.09Å	1.10Å
C20	H21	sing	1.09Å	1.10Å
C20	H22	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C20	C2	C1	106.0°	109.2°
C20	C2	C3	106.0°	109.2°
C20	C2	O4	106.0°	109.2°
C2	C20	H20	109.5°	109.5°
C2	C20	H21	109.5°	109.5°
C2	C20	H22	109.5°	109.5°
C1	C2	C3	111.2°	109.3°
C1	C2	O4	110.6°	109.3°
C2	C1	H1	109.5°	109.4°
C2	C1	H2	109.5°	109.5°
C2	C1	H3	109.4°	109.5°
C3	C2	O4	116.3°	110.6°
C2	C3	C4	117.0°	120.0°
C2	C3	H4	121.5°	120.0°
C2	O4	C6	120.6°	117.1°
C3	C4	C5	112.1°	118.1°
C4	C3	H4	121.5°	120.0°
C3	C4	H6	124.0°	120.9°
O4	C6	C7	118.0°	121.4°
O4	C6	C5	122.7°	118.9°
C7	C6	C5	119.3°	119.7°
C6	C7	C8	120.4°	119.8°
C6	C7	H8	119.8°	120.1°
C6	C5	C4	119.5°	118.4°
C6	C5	C10	120.7°	120.3°
C4	C5	C10	119.8°	121.3°
C5	C4	H6	123.9°	121.0°
C7	C8	C9	120.1°	120.9°
C8	C7	H8	119.8°	120.1°
C7	C8	H9	120.0°	119.5°
C5	C10	C9	119.2°	119.3°
C5	C10	O1	119.9°	118.8°
C8	C9	C10	120.4°	120.0°
C8	C9	C13	119.2°	118.7°
C9	C8	H9	120.0°	119.6°
C9	C10	O1	120.9°	121.9°
C10	C9	C13	120.5°	121.3°
C10	O1	C11	113.6°	117.9°
C9	C13	C12	110.4°	109.8°
C9	C13	H13	109.2°	109.5°
C9	C13	H14	109.2°	109.4°
O1	C11	C12	110.9°	108.4°
O1	C11	H10	109.1°	109.7°
O1	C11	H11	109.1°	109.7°
C11	C12	C13	110.9°	108.3°
C11	C12	C14	113.8°	109.7°
C12	C11	H10	109.1°	109.7°
C12	C11	H11	109.1°	109.7°
C11	C12	H12	107.9°	109.7°
C13	C12	C14	108.5°	109.7°
C13	C12	H12	107.8°	109.7°
C12	C13	H13	109.3°	109.4°
C12	C13	H14	109.2°	109.5°
C12	C14	C15	121.8°	120.0°
C12	C14	C19	118.6°	120.0°
C14	C12	H12	107.6°	109.7°
C15	C14	C19	119.6°	120.0°
C14	C15	C16	120.0°	120.1°
C14	C15	H15	120.0°	119.9°
C14	C19	O2	120.2°	120.0°
C14	C19	C18	120.2°	120.0°
O2	C19	C18	119.6°	120.1°
C19	O2	H18	109.5°	114.0°
C15	C16	C17	120.3°	120.1°
C16	C15	H15	120.0°	120.0°
C15	C16	H16	119.9°	120.0°
C19	C18	C17	120.0°	119.9°
C19	C18	H17	120.0°	120.1°
C16	C17	C18	119.9°	119.9°
C16	C17	O3	120.0°	120.0°
C17	C16	H16	119.8°	119.9°
C18	C17	O3	120.1°	120.1°
C17	C18	H17	120.0°	120.0°
C17	O3	H19	109.5°	113.9°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.5°	109.4°
H2	C1	H3	109.4°	109.5°
H10	C11	H11	109.4°	109.7°
H13	C13	H14	109.5°	109.3°
H20	C20	H21	109.4°	109.4°
H20	C20	H22	109.5°	109.4°
H21	C20	H22	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C20	C2	C1	C3	114.7°	119.4°
C20	C2	C1	O4	114.4°	119.4°
C20	C2	C3	O4	117.5°	120.2°
C20	C2	C3	C4	158.7°	89.1°
C20	C2	O4	C6	144.1°	72.4°
C20	C2	C1	H1	180.0°	179.4°
C20	C2	C1	H2	60.0°	60.6°
C20	C2	C1	H3	60.0°	59.5°
C20	C2	C3	H4	21.4°	90.9°
C2	C20	H20	H21	120.0°	120.0°
C2	C20	H20	H22	120.0°	120.0°
C2	C20	H21	H22	120.0°	120.1°
C1	C2	C3	O4	127.8°	120.4°
C1	C2	C3	C4	86.6°	151.4°
C1	C2	O4	C6	101.4°	168.1°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	119.9°	120.0°
C1	C2	C3	H4	93.4°	28.5°
C1	C2	C20	H20	180.0°	60.0°
C1	C2	C20	H21	60.0°	180.0°
C1	C2	C20	H22	60.0°	60.0°
C2	C3	C4	H4	180.0°	179.9°
C3	C2	O4	C6	26.7°	47.8°
C2	C3	C4	C5	33.6°	0.5°
C3	C2	C1	H1	65.3°	60.0°
C3	C2	C1	H2	174.7°	180.0°
C3	C2	C1	H3	54.7°	59.9°
C2	C3	C4	H6	146.4°	179.4°
C3	C2	C20	H20	61.8°	179.5°
C3	C2	C20	H21	58.2°	60.6°
C3	C2	C20	H22	178.2°	59.5°
O4	C2	C3	C4	41.2°	31.1°
C2	O4	C6	C7	173.9°	146.4°
C2	O4	C6	C5	6.8°	33.6°
O4	C2	C1	H1	65.6°	61.2°
O4	C2	C1	H2	54.5°	58.9°
O4	C2	C1	H3	174.4°	178.9°
O4	C2	C3	H4	138.8°	148.8°
O4	C2	C20	H20	62.4°	59.5°
O4	C2	C20	H21	177.6°	60.5°
O4	C2	C20	H22	57.6°	179.5°
C3	C4	C5	C6	14.2°	16.3°
C3	C4	C5	H6	180.0°	180.0°
C3	C4	C5	C10	165.9°	163.8°
O4	C6	C7	C5	179.4°	180.0°
O4	C6	C5	C4	0.6°	0.0°
O4	C6	C7	C8	179.6°	180.0°
O4	C6	C5	C10	179.5°	179.8°
O4	C6	C7	H8	0.4°	0.0°
C7	C6	C5	C4	179.9°	180.0°
C6	C7	C8	H8	180.0°	179.9°
C7	C6	C5	C10	0.2°	0.2°
C6	C7	C8	C9	0.2°	0.1°
C6	C7	C8	H9	179.7°	179.9°
C6	C5	C4	C10	179.9°	179.9°
C5	C6	C7	C8	0.2°	0.0°
C6	C5	C10	C9	0.1°	0.3°
C6	C5	C10	O1	179.9°	179.3°
C6	C5	C4	H6	165.8°	163.7°
C5	C6	C7	H8	179.8°	179.9°
C4	C5	C10	C9	179.9°	179.9°
C4	C5	C10	O1	0.1°	0.5°
C5	C4	C3	H4	146.4°	179.4°
C7	C8	C9	H9	180.0°	180.0°
C7	C8	C9	C10	0.2°	0.0°
C7	C8	C9	C13	180.0°	179.8°
C5	C10	C9	C8	0.1°	0.2°
C5	C10	C9	O1	180.0°	179.6°
C5	C10	C9	C13	179.9°	179.7°
C5	C10	O1	C11	156.4°	163.1°
C10	C5	C4	H6	14.1°	16.2°
C8	C9	C10	C13	179.8°	179.8°
C8	C9	C10	O1	179.9°	179.4°
C8	C9	C13	C12	170.1°	162.1°
C9	C8	C7	H8	179.8°	180.0°
C8	C9	C13	H13	69.7°	77.9°
C8	C9	C13	H14	50.0°	41.9°
C9	C10	O1	C11	23.6°	17.3°
C10	C9	C13	C12	9.6°	18.1°
C10	C9	C8	H9	179.8°	180.0°
C10	C9	C13	H13	110.5°	101.9°
C10	C9	C13	H14	129.7°	138.3°
O1	C10	C9	C13	0.1°	0.8°
C10	O1	C11	C12	56.3°	49.1°
C10	O1	C11	H10	176.5°	168.8°
C10	O1	C11	H11	64.0°	70.6°
C9	C13	C12	C11	40.3°	48.3°
C9	C13	C12	H13	120.1°	120.1°
C9	C13	C12	H14	120.1°	120.1°
C9	C13	C12	C14	166.0°	168.0°
C13	C9	C8	H9	0.0°	0.2°
C9	C13	C12	H12	77.7°	71.4°
C9	C13	H13	H14	119.6°	119.9°
O1	C11	C12	H10	120.2°	119.7°
O1	C11	C12	H11	120.2°	119.7°
O1	C11	C12	C13	66.7°	64.6°
O1	C11	C12	C14	170.5°	175.7°
O1	C11	H10	H11	119.4°	120.6°
O1	C11	C12	H12	51.2°	55.1°
C11	C12	C13	C14	125.7°	119.7°
C11	C12	C13	H12	118.0°	119.6°
C11	C12	C14	H12	119.5°	120.6°
C11	C12	C14	C15	65.1°	60.0°
C11	C12	C14	C19	115.8°	120.3°
C12	C11	H10	H11	119.3°	120.5°
C11	C12	C13	H13	79.8°	71.8°
C11	C12	C13	H14	160.4°	168.4°
C13	C12	C14	H12	116.4°	120.6°
C13	C12	C14	C15	58.9°	58.8°
C13	C12	C14	C19	120.2°	120.8°
C13	C12	C11	H10	173.0°	175.7°
C13	C12	C11	H11	53.5°	55.2°
C12	C13	H13	H14	119.6°	119.9°
C12	C14	C15	C19	179.1°	179.7°
C12	C14	C19	O2	0.6°	0.0°
C12	C14	C15	C16	179.7°	180.0°
C12	C14	C19	C18	179.6°	179.7°
C14	C12	C11	H10	50.3°	56.0°
C14	C12	C11	H11	69.2°	64.6°
C14	C12	C13	H13	45.9°	48.0°
C14	C12	C13	H14	73.9°	71.8°
C12	C14	C15	H15	0.3°	0.1°
C15	C14	C19	O2	179.7°	179.7°
C14	C15	C16	H15	180.0°	179.9°
C15	C14	C19	C18	0.5°	0.6°
C14	C15	C16	C17	0.4°	0.0°
C15	C14	C12	H12	175.3°	179.4°
C14	C15	C16	H16	179.6°	180.0°
C14	C19	O2	C18	179.8°	179.7°
C19	C14	C15	C16	0.6°	0.3°
C14	C19	C18	C17	0.2°	0.6°
C19	C14	C12	H12	3.7°	0.3°
C19	C14	C15	H15	179.4°	179.8°
C14	C19	C18	H17	179.8°	179.7°
C14	C19	O2	H18	180.0°	90.0°
O2	C19	C18	C17	179.9°	179.7°
O2	C19	C18	H17	0.1°	0.0°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	C18	0.0°	0.0°
C15	C16	C17	O3	180.0°	180.0°
C19	C18	C17	C16	0.1°	0.3°
C19	C18	C17	H17	180.0°	179.7°
C19	C18	C17	O3	179.9°	179.8°
C18	C19	O2	H18	0.2°	89.7°
C16	C17	C18	O3	180.0°	180.0°
C17	C16	C15	H15	179.6°	179.9°
C16	C17	C18	H17	179.9°	180.0°
C16	C17	O3	H19	180.0°	90.0°
C18	C17	C16	H16	179.9°	180.0°
C18	C17	O3	H19	0.0°	90.0°
O3	C17	C16	H16	0.0°	0.0°
O3	C17	C18	H17	0.1°	0.1°
H1	C1	H2	H3	120.0°	120.0°
H4	C3	C4	H6	33.6°	0.6°
H8	C7	C8	H9	0.3°	0.0°
H10	C11	C12	H12	69.0°	64.6°
H11	C11	C12	H12	171.5°	174.8°
H12	C12	C13	H13	162.2°	168.6°
H12	C12	C13	H14	42.4°	48.8°
H15	C15	C16	H16	0.4°	0.0°
H20	C20	H21	H22	120.0°	119.9°

Release date:	2014-02-19
Definition date:	2013-10-24
Last modified:	2021-03-01
Release status:	REL
Processing site:	PDBJ
Derived from:	4N86